4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide

C32H33ClN6O4 — CID 57138965

IUPAC4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCC(=O)Nc1ccc(CC(NC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)c2cnc[nH]2)cc1
InChIInChI=1S/C32H33ClN6O4/c1-19(40)37-23-11-7-21(8-12-23)15-27(29-17-35-18-36-29)38-26-13-14-43-30-24(26)3-2-4-25(30)32(42)39-28(31(34)41)16-20-5-9-22(33)10-6-20/h2-12,17-18,26-28,38H,13-16H2,1H3,(H2,34,41)(H,35,36)(H,37,40)(H,39,42)/t26?,27?,28-/m0/s1
InChIKeyQNRBCOUQFHNKPI-LADMEODRSA-N
MW601.11 g/mol
LogP4.25
Rot. Bonds11

About 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide

4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57138965) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57138965
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCC(=O)Nc1ccc(CC(NC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)c2cnc[nH]2)cc1
InChIInChI=1S/C32H33ClN6O4/c1-19(40)37-23-11-7-21(8-12-23)15-27(29-17-35-18-36-29)38-26-13-14-43-30-24(26)3-2-4-25(30)32(42)39-28(31(34)41)16-20-5-9-22(33)10-6-20/h2-12,17-18,26-28,38H,13-16H2,1H3,(H2,34,41)(H,35,36)(H,37,40)(H,39,42)/t26?,27?,28-/m0/s1
InChIKeyQNRBCOUQFHNKPI-LADMEODRSA-N
XLogP4.25
TPSA151.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.11
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyclohexylphenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57160770
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57066250
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57191076
(4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57183856
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]-2-methylsulfanylimidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57181780
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70283777
N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284949
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70287828
N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284664
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57040035
tert-butyl N-[8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 70280104
tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 57000347

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57138965) is 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide is CC(=O)Nc1ccc(CC(NC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)c2cnc[nH]2)cc1.
What is the InChIKey of 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is QNRBCOUQFHNKPI-LADMEODRSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-19(40)37-23-11-7-21(8-12-23)15-27(29-17-35-18-36-29)38-26-13-14-43-30-24(26)3-2-4-25(30)32(42)39-28(31(34)41)16-20-5-9-22(33)10-6-20/h2-12,17-18,26-28,38H,13-16H2,1H3,(H2,34,41)(H,35,36)(H,37,40)(H,39,42)/t26?,27?,28-/m0/s1.
What are the key properties of 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 601.11 g/mol, XLogP of 4.25, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57138965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).